1,3-dimethyl-6-(pyridin-2-yl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 729003
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(c(nc(n1)c1ncccc1)NC(c1ccncc1)CC)c(nn2C)C
• Canonical SMILES: CCC(c1ccncc1)Nc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H21N7/c1-4-15(14-8-11-21-12-9-14)23-19-17-13(2)26-27(3)20(17)25-18(24-19)16-7-5-6-10-22-16/h5-12,15H,4H2,1-3H3,(H,23,24,25)
• InChIKey: URZDDZOCZXRKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-(pyridin-2-yl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-6-(pyridin-2-yl)-N-[1-(pyridin-4-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-6-(2-pyridinyl)-N-[1-(4-pyridinyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.49808
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.013594
• LogD (pH = 7.4): 3.121217
• Log P: 3.1228259
• 摩尔折射率: 127.2855 cm^3
• 极化性: 40.463894 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.79
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5